Information card for entry 7104046

Structure parameters

• Formula: C48 H28 N4 Ni
• Calculated formula: C48 H19 N4 Ni
• Title of publication: Accelerated Bergman cyclization of porphyrinic-enediynes
• Authors of publication: Nath, Mahendra; Huffman, John C.; Zaleski, Jeffrey M.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 7
• Pages of publication: 858 - 859
• a: 24.5972 ± 0.0012 Å
• b: 10.4576 ± 0.0005 Å
• c: 13.3721 ± 0.0006 Å
• α: 90°
• β: 94.101 ± 0.001°
• γ: 90°
• Cell volume: 3430.9 ± 0.3 ų
• Cell temperature: 114 ± 2 K
• Ambient diffraction temperature: 114 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0989
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No